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Compound Detail

CHEMBL285157

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C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285157
Phase Preclinical
Structure Type MOL
InChI Key TYKXLUMYKFFSJE-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
4.46
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2
MW 288.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.61

Activity Summary

Ki 6 meas. best 7.59
IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.59 7.59 25.8 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.36 7.36 43.5 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.9 6.9 125.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.45 6.45 354.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.04 6.035 922.6 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.58 5.58 2618.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 25.8 nM 7.59 Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell me... 31357129
Serotonin 2 (5-HT2) receptor Ki = 43.55 nM 7.36 Binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]-ketanserin as... 8258822
5-hydroxytryptamine receptor 2A Ki = 125.0 nM 6.9 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cel... 31357129
5-hydroxytryptamine receptor 1A Ki = 354.0 nM 6.45 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell... 31357129
5-hydroxytryptamine receptor 1A Ki = 922.57 nM 6.04 Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as ... 8258822
5-hydroxytryptamine receptor 1A Ki = 933.25 nM 6.03 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
5-hydroxytryptamine receptor 2A IC50 = 2630.27 nM 5.58 Antagonist activity at human 5HT2A receptor expressed in CHOK1 cells assessed as... 31357129
5-hydroxytryptamine receptor 2A IC50 = 2618.0 nM 5.58 Antagonist activity at human 5HT2A receptor expressed in CHOK1 cells assessed as... 31357129

Literature References

PubMed DOI Target Context # Activities
31357129 10.1016/j.ejmech.2019.07.050 D(2) dopamine receptor 7
31357129 10.1016/j.ejmech.2019.07.050 5-hydroxytryptamine receptor 2A 5
20485427 10.1038/nature09107 Plasmodium falciparum 4
31357129 10.1016/j.ejmech.2019.07.050 5-hydroxytryptamine receptor 1A 2
8258822 10.1021/jm00077a003 5-hydroxytryptamine receptor 1A 1
8258822 10.1021/jm00077a003 Serotonin 2 (5-HT2) receptor 1
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 1
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 Unchecked 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
31357129 10.1016/j.ejmech.2019.07.050 Unchecked 1

Data from ChEMBL 36 via Core Engine